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	hartrees
Energy at 0K	-140.054532
Energy at 298.15K	-140.057080
HF Energy	-140.054532
Nuclear repulsion energy	54.388784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	2941	0.11
2	A₁	2047	1958	228.89
3	A₁	1343	1284	14.88
4	A₁	822	786	0.05
5	E	3156	3019	0.53
5	E	3156	3019	0.51
6	E	1465	1402	6.01
6	E	1465	1402	6.00
7	E	919	879	26.18
7	E	919	879	26.15
8	E	364	348	13.52
8	E	364	348	13.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.292
B2	0.000	0.000	0.241
O3	0.000	0.000	1.445
H4	0.000	1.021	-1.673
H5	0.884	-0.510	-1.673
H6	-0.884	-0.510	-1.673

	C1	B2	O3	H4	H5	H6
C1		1.5334	2.7371	1.0894	1.0894	1.0894
B2	1.5334		1.2038	2.1692	2.1692	2.1692
O3	2.7371	1.2038		3.2807	3.2807	3.2807
H4	1.0894	2.1692	3.2807		1.7679	1.7679
H5	1.0894	2.1692	3.2807	1.7679		1.7679
H6	1.0894	2.1692	3.2807	1.7679	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.456
B2	C1	H5	110.456	B2	C1	H6	110.456
H4	C1	H5	108.469	H4	C1	H6	108.469
H5	C1	H6	108.469

All results from a given calculation for CH₃BO (Borane, methyloxo-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.687
2	B	0.241
3	O	-0.450
4	H	0.299
5	H	0.299
6	H	0.299

	x	y	z	Total
	0.000	0.000	-3.779	3.779
CHELPG
AIM
ESP

	x	y	z
x	3.675	0.000	0.000
y	0.000	3.674	-0.000
z	0.000	-0.000	5.355

<r²>	50.048
(<r²>)^1/2	7.074

All results from a given calculation for CH3BO (Borane, methyloxo-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BO (Borane, methyloxo-)